N-[4-[[(4-acetylphenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-2-aminophenyl]benzamide

C28H33N5O3 — CID 140544490

IUPACN-[4-[[(4-acetylphenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-2-aminophenyl]benzamide
SMILESCC(=O)c1ccc(NC(=O)N(CCCN(C)C)Cc2ccc(NC(=O)c3ccccc3)c(N)c2)cc1
InChIInChI=1S/C28H33N5O3/c1-20(34)22-11-13-24(14-12-22)30-28(36)33(17-7-16-32(2)3)19-21-10-15-26(25(29)18-21)31-27(35)23-8-5-4-6-9-23/h4-6,8-15,18H,7,16-17,19,29H2,1-3H3,(H,30,36)(H,31,35)
InChIKeyKOZAXAXNNRADFL-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.71
Rot. Bonds10

About N-[4-[[(4-acetylphenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-2-aminophenyl]benzamide

N-[4-[[(4-acetylphenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-2-aminophenyl]benzamide (PubChem CID 140544490) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-[4-[[(4-acetylphenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-2-aminophenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[(4-acetylphenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-2-aminophenyl]benzamide
PubChem CID140544490
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC NameN-[4-[[(4-acetylphenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-2-aminophenyl]benzamide
SMILESCC(=O)c1ccc(NC(=O)N(CCCN(C)C)Cc2ccc(NC(=O)c3ccccc3)c(N)c2)cc1
InChIInChI=1S/C28H33N5O3/c1-20(34)22-11-13-24(14-12-22)30-28(36)33(17-7-16-32(2)3)19-21-10-15-26(25(29)18-21)31-27(35)23-8-5-4-6-9-23/h4-6,8-15,18H,7,16-17,19,29H2,1-3H3,(H,30,36)(H,31,35)
InChIKeyKOZAXAXNNRADFL-UHFFFAOYSA-N
XLogP4.71
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate
CID 58001300
tert-butyl N-[2-[[4-[[3-(dimethylamino)propyl-[(4-methylphenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001000
N-(2-aminophenyl)-5-[[(3,4-difluorophenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carboxamide
CID 25029580
N-(2-aminophenyl)-5-[[3-(dimethylamino)propyl-[(3,4-dimethylphenyl)carbamoyl]amino]methyl]pyridine-2-carboxamide
CID 145488767
N-(2-aminophenyl)-4-[[benzylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzamide
CID 58001196
N-(2-aminophenyl)-5-[[3-(dimethylamino)propyl-[(4-fluoro-3-methylphenyl)carbamoyl]amino]methyl]pyridine-2-carboxamide
CID 25029829
N-(2-aminophenyl)-5-[[(3-chlorophenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carboxamide
CID 59225101
N-(2-aminophenyl)-5-[[3-(dimethylamino)propyl-[(3-fluorophenyl)carbamoyl]amino]methyl]pyridine-2-carboxamide
CID 25029827
N-(2-aminophenyl)-4-[[2,3-dihydro-1H-inden-5-ylcarbamoyl(3-hydroxypropyl)amino]methyl]benzamide
CID 58000994
N-(2-aminophenyl)-4-[[[4-(dimethylamino)phenyl]carbamoyl-[3-(2-oxopyrrolidin-1-yl)propyl]amino]methyl]benzamide
CID 58001052
N-(2-aminophenyl)-4-[[(4-aminophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]benzamide
CID 58000981
tert-butyl N-[2-[[4-[[(4-chlorophenyl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001276

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4-acetylphenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-2-aminophenyl]benzamide?
The IUPAC name of N-[4-[[(4-acetylphenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-2-aminophenyl]benzamide (CID 140544490) is N-[4-[[(4-acetylphenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-2-aminophenyl]benzamide.
What is the SMILES notation for N-[4-[[(4-acetylphenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-2-aminophenyl]benzamide?
The canonical SMILES for N-[4-[[(4-acetylphenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-2-aminophenyl]benzamide is CC(=O)c1ccc(NC(=O)N(CCCN(C)C)Cc2ccc(NC(=O)c3ccccc3)c(N)c2)cc1.
What is the InChIKey of N-[4-[[(4-acetylphenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-2-aminophenyl]benzamide?
The InChIKey is KOZAXAXNNRADFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-20(34)22-11-13-24(14-12-22)30-28(36)33(17-7-16-32(2)3)19-21-10-15-26(25(29)18-21)31-27(35)23-8-5-4-6-9-23/h4-6,8-15,18H,7,16-17,19,29H2,1-3H3,(H,30,36)(H,31,35).
What are the key properties of N-[4-[[(4-acetylphenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-2-aminophenyl]benzamide?
N-[4-[[(4-acetylphenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-2-aminophenyl]benzamide has a molecular weight of 487.60 g/mol, XLogP of 4.71, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(4-acetylphenyl)carbamoyl-[3-(dimethylamino)propyl]amino]methyl]-2-aminophenyl]benzamide is sourced from PubChem (CID 140544490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).